1-[(4-chlorophenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid

C18H17ClFNO2 — CID 3631454

IUPAC1-[(4-chlorophenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1ccc(Cl)cc1)c1cccc(F)c1
InChIInChI=1S/C18H17ClFNO2/c19-14-8-6-12(7-9-14)17(13-3-1-4-15(20)11-13)21-10-2-5-16(21)18(22)23/h1,3-4,6-9,11,16-17H,2,5,10H2,(H,22,23)
InChIKeyGOHCLGADNRUYSA-UHFFFAOYSA-N
MW333.79 g/mol
LogP4.12
Rot. Bonds4

About 1-[(4-chlorophenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid

1-[(4-chlorophenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 3631454) has the molecular formula C18H17ClFNO2 and a molecular weight of 333.79 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID3631454
Molecular FormulaC18H17ClFNO2
Molecular Weight333.79 g/mol
Exact Mass333.09
IUPAC Name1-[(4-chlorophenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1ccc(Cl)cc1)c1cccc(F)c1
InChIInChI=1S/C18H17ClFNO2/c19-14-8-6-12(7-9-14)17(13-3-1-4-15(20)11-13)21-10-2-5-16(21)18(22)23/h1,3-4,6-9,11,16-17H,2,5,10H2,(H,22,23)
InChIKeyGOHCLGADNRUYSA-UHFFFAOYSA-N
XLogP4.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,4-dichlorophenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3940889
1-[bis(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4650052
1-[(4-chlorophenyl)-(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3960325
1-[(3-fluorophenyl)-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4539396
1-[(3-chlorophenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 5023473
1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 5040337
1-[(4-chlorophenyl)-(3-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5186869
1-[(3-fluorophenyl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4011460
1-[(3-fluorophenyl)-quinolin-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3886985
1-[(4-ethoxy-3-methoxyphenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4213777
1-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 3529850
1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3923869

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(4-chlorophenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid (CID 3631454) is 1-[(4-chlorophenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-chlorophenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(c1ccc(Cl)cc1)c1cccc(F)c1.
What is the InChIKey of 1-[(4-chlorophenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GOHCLGADNRUYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO2/c19-14-8-6-12(7-9-14)17(13-3-1-4-15(20)11-13)21-10-2-5-16(21)18(22)23/h1,3-4,6-9,11,16-17H,2,5,10H2,(H,22,23).
What are the key properties of 1-[(4-chlorophenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(4-chlorophenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 333.79 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3631454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).